methyl 3-[(1R,2S,5S,6S,7S,9R,11R,12R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,9,12-tetramethyl-15-methylidene-10,14-dioxo-13-oxatetracyclo[7.5.1.01,11.02,7]pentadecan-6-yl]propanoate

C26H38O7 — CID 156581773

IUPACmethyl 3-[(1R,2S,5S,6S,7S,9R,11R,12R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,9,12-tetramethyl-15-methylidene-10,14-dioxo-13-oxatetracyclo[7.5.1.01,11.02,7]pentadecan-6-yl]propanoate
SMILESC=C1[C@@]2(C)C[C@H]3[C@](C)(CCC(=O)OC)[C@@H](C(C)(C)O)CC[C@]3(C)[C@@]13C(=O)O[C@H](C)[C@@]3(O)C2=O
InChIInChI=1S/C26H38O7/c1-14-23(6)13-17-22(5,11-10-18(27)32-8)16(21(3,4)30)9-12-24(17,7)25(14)20(29)33-15(2)26(25,31)19(23)28/h15-17,30-31H,1,9-13H2,2-8H3/t15-,16-,17+,22-,23-,24+,25+,26-/m1/s1
InChIKeyDZWRLKXOLCEPOT-UAURMHOTSA-N
MW462.58 g/mol
LogP2.96
Rot. Bonds4

About methyl 3-[(1R,2S,5S,6S,7S,9R,11R,12R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,9,12-tetramethyl-15-methylidene-10,14-dioxo-13-oxatetracyclo[7.5.1.01,11.02,7]pentadecan-6-yl]propanoate

methyl 3-[(1R,2S,5S,6S,7S,9R,11R,12R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,9,12-tetramethyl-15-methylidene-10,14-dioxo-13-oxatetracyclo[7.5.1.01,11.02,7]pentadecan-6-yl]propanoate (PubChem CID 156581773) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is methyl 3-[(1R,2S,5S,6S,7S,9R,11R,12R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,9,12-tetramethyl-15-methylidene-10,14-dioxo-13-oxatetracyclo[7.5.1.01,11.02,7]pentadecan-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2S,5S,6S,7S,9R,11R,12R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,9,12-tetramethyl-15-methylidene-10,14-dioxo-13-oxatetracyclo[7.5.1.01,11.02,7]pentadecan-6-yl]propanoate
PubChem CID156581773
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Namemethyl 3-[(1R,2S,5S,6S,7S,9R,11R,12R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,9,12-tetramethyl-15-methylidene-10,14-dioxo-13-oxatetracyclo[7.5.1.01,11.02,7]pentadecan-6-yl]propanoate
SMILESC=C1[C@@]2(C)C[C@H]3[C@](C)(CCC(=O)OC)[C@@H](C(C)(C)O)CC[C@]3(C)[C@@]13C(=O)O[C@H](C)[C@@]3(O)C2=O
InChIInChI=1S/C26H38O7/c1-14-23(6)13-17-22(5,11-10-18(27)32-8)16(21(3,4)30)9-12-24(17,7)25(14)20(29)33-15(2)26(25,31)19(23)28/h15-17,30-31H,1,9-13H2,2-8H3/t15-,16-,17+,22-,23-,24+,25+,26-/m1/s1
InChIKeyDZWRLKXOLCEPOT-UAURMHOTSA-N
XLogP2.96
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[(1R,2S,5S,6S,7S,9R,11R,12R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,9,12-tetramethyl-15-methylidene-10,14-dioxo-13-oxatetracyclo[7.5.1.01,11.02,7]pentadecan-6-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2S,5S,6S,7S,9R,11R,12R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,9,12-tetramethyl-15-methylidene-10,14-dioxo-13-oxatetracyclo[7.5.1.01,11.02,7]pentadecan-6-yl]propanoate?
The IUPAC name of methyl 3-[(1R,2S,5S,6S,7S,9R,11R,12R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,9,12-tetramethyl-15-methylidene-10,14-dioxo-13-oxatetracyclo[7.5.1.01,11.02,7]pentadecan-6-yl]propanoate (CID 156581773) is methyl 3-[(1R,2S,5S,6S,7S,9R,11R,12R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,9,12-tetramethyl-15-methylidene-10,14-dioxo-13-oxatetracyclo[7.5.1.01,11.02,7]pentadecan-6-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,2S,5S,6S,7S,9R,11R,12R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,9,12-tetramethyl-15-methylidene-10,14-dioxo-13-oxatetracyclo[7.5.1.01,11.02,7]pentadecan-6-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,2S,5S,6S,7S,9R,11R,12R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,9,12-tetramethyl-15-methylidene-10,14-dioxo-13-oxatetracyclo[7.5.1.01,11.02,7]pentadecan-6-yl]propanoate is C=C1[C@@]2(C)C[C@H]3[C@](C)(CCC(=O)OC)[C@@H](C(C)(C)O)CC[C@]3(C)[C@@]13C(=O)O[C@H](C)[C@@]3(O)C2=O.
What is the InChIKey of methyl 3-[(1R,2S,5S,6S,7S,9R,11R,12R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,9,12-tetramethyl-15-methylidene-10,14-dioxo-13-oxatetracyclo[7.5.1.01,11.02,7]pentadecan-6-yl]propanoate?
The InChIKey is DZWRLKXOLCEPOT-UAURMHOTSA-N. The full InChI is InChI=1S/C26H38O7/c1-14-23(6)13-17-22(5,11-10-18(27)32-8)16(21(3,4)30)9-12-24(17,7)25(14)20(29)33-15(2)26(25,31)19(23)28/h15-17,30-31H,1,9-13H2,2-8H3/t15-,16-,17+,22-,23-,24+,25+,26-/m1/s1.
What are the key properties of methyl 3-[(1R,2S,5S,6S,7S,9R,11R,12R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,9,12-tetramethyl-15-methylidene-10,14-dioxo-13-oxatetracyclo[7.5.1.01,11.02,7]pentadecan-6-yl]propanoate?
methyl 3-[(1R,2S,5S,6S,7S,9R,11R,12R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,9,12-tetramethyl-15-methylidene-10,14-dioxo-13-oxatetracyclo[7.5.1.01,11.02,7]pentadecan-6-yl]propanoate has a molecular weight of 462.58 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2S,5S,6S,7S,9R,11R,12R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,9,12-tetramethyl-15-methylidene-10,14-dioxo-13-oxatetracyclo[7.5.1.01,11.02,7]pentadecan-6-yl]propanoate is sourced from PubChem (CID 156581773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).